1-imino-1-methoxypropane-2-sulfonic acid

C4H9NO4S — CID 174553205

IUPAC1-imino-1-methoxypropane-2-sulfonic acid
SMILES[H]/N=C(\OC)C(C)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(4(5)9-2)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4-
InChIKeyYWGIPYJOZJHMOZ-PLNGDYQASA-N
MW167.19 g/mol
LogP-0.11
Rot. Bonds2

About 1-imino-1-methoxypropane-2-sulfonic acid

1-imino-1-methoxypropane-2-sulfonic acid (PubChem CID 174553205) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-imino-1-methoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-imino-1-methoxypropane-2-sulfonic acid
PubChem CID174553205
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name1-imino-1-methoxypropane-2-sulfonic acid
SMILES[H]/N=C(\OC)C(C)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(4(5)9-2)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4-
InChIKeyYWGIPYJOZJHMOZ-PLNGDYQASA-N
XLogP-0.11
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-1-methoxypropane-2-sulfonic acid?
The IUPAC name of 1-imino-1-methoxypropane-2-sulfonic acid (CID 174553205) is 1-imino-1-methoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-imino-1-methoxypropane-2-sulfonic acid?
The canonical SMILES for 1-imino-1-methoxypropane-2-sulfonic acid is [H]/N=C(\OC)C(C)S(=O)(=O)O.
What is the InChIKey of 1-imino-1-methoxypropane-2-sulfonic acid?
The InChIKey is YWGIPYJOZJHMOZ-PLNGDYQASA-N. The full InChI is InChI=1S/C4H9NO4S/c1-3(4(5)9-2)10(6,7)8/h3,5H,1-2H3,(H,6,7,8)/b5-4-.
What are the key properties of 1-imino-1-methoxypropane-2-sulfonic acid?
1-imino-1-methoxypropane-2-sulfonic acid has a molecular weight of 167.19 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-1-methoxypropane-2-sulfonic acid is sourced from PubChem (CID 174553205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).